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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2019
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
The bioconcentration factor (BCF) was calculated by the EPI (Estimation Programs Interface) Suite™, a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).The included program BCFBAF estimates the BCF of an organic compound using the compound's log Kow. Substances are classified either as ionic or non-ionic and are divided into 3 classes of log Kow ranges:log Kow <1log Kow 1 - 7log Kow > 7For each range a best-fit regression was performed using a training dataset. The BCF of substances with log Kow can be described as:log BCF = 0.6598 log Kow + Σ correction factorsThe correction factors are based on specific structural features.In addition the bioconcentration factor BCF and the bioaccumulation factor BAF are estimated using the Arnot-Gobas estimation methology. The model consists of the development of a bioaccumulation model, the parameterisation of the model to reflect Canadian conditions and the calibration of the model to a large BCF and BAF database.The model gives a prediction for non-ionic organic chemicals in three general trophic fish levels (lower, middle, upper) in temperate environments and includes mechanistic processes for bioconcentration and bioaccumulation (e.g uptake/elimination at the gill surface, fecal egestion). The model requires the log Kow and the biotransformation rate constant (k,mn/day) as input parameters.The BAF calculations are derived from large datasets of measured BCF's (Great Lakes).The model is calibrated to each trophic level of measured BAF values thus providing estimates that are in general agreement with measured BAFs, thus capturing the overall food web biomagnification potential of chemicals in aquatic food webs for screening assessments.
Qualifier:
no guideline followed
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite
- Model(s) used: BCFBAF
GLP compliance:
no
Radiolabelling:
not specified
Route of exposure:
other: not applicable
Remarks:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
TOC:
not applicable
Salinity:
not applicable
Conductivity:
not applicable
Details on test conditions:
not applicable
Nominal and measured concentrations:
not applicable
Type:
BCF
Value:
375.5 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other:
Remarks:
calculation
Type:
BCF
Value:
107.1 L/kg
Basis:
whole body w.w.
Calculation basis:
steady state
Remarks on result:
other:
Remarks:
calculation

ROPO3K2

[O-]P([O-])(=O)OCCCCCCCCCCCCCCCC

Bioaccumulation Estimates (BCFBAF v3.01):

  Log BCF from regression-based method = 2.682 (BCF = 481 L/kg wet-wt)

  Log Biotransformation Half-life (HL) = 0.3228 days (HL = 2.103 days)

  Log BCF Arnot-Gobas method (upper trophic) = 2.650 (BCF = 446.5)

  Log BAF Arnot-Gobas method (upper trophic) = 2.932 (BAF = 854.5)

      log Kow used: 6.65 (estimated)

 

ROPO3K2

[O-]P([O-])(=O)OCCCCCCCCCCCCCCCCCC

Bioaccumulation Estimates (BCFBAF v3.01):

  Log BCF from regression-based method = 3.216 (BCF = 1646 L/kg wet-wt)

  Log Biotransformation Half-life (HL) = 0.6011 days (HL = 3.991 days)

  Log BCF Arnot-Gobas method (upper trophic) = 2.210 (BCF = 162.2)

  Log BAF Arnot-Gobas method (upper trophic) = 3.431 (BAF = 2700)

      log Kow used: 7.63 (estimated)

 

C16 di

(RO)2PO2K

[O-]P(=O)(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC

Bioaccumulation Estimates (BCFBAF v3.01):

  Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

  Log Biotransformation Half-life (HL) = 2.6706 days (HL = 468.4 days)

  Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8967)

  Log BAF Arnot-Gobas method (upper trophic) = 1.219 (BAF = 16.56)

      log Kow used: 14.08 (estimated)

 

(RO)2PO2K

[O-]P(=O)(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

Bioaccumulation Estimates (BCFBAF v3.01):

  Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

  Log Biotransformation Half-life (HL) = 3.2272 days (HL = 1687 days)

  Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

  Log BAF Arnot-Gobas method (upper trophic) = 0.076 (BAF = 1.191)

      log Kow used: 16.04 (estimated)

 

 

(ROPO2K)2O

O=P([O-])(CCCCCCCCCCCCCCCC)OP(=O)([O-])CCCCCCCCCCCCCCCC

Bioaccumulation Estimates (BCFBAF v3.01):

  Log BCF from regression-based method = 1.116 (BCF = 13.06 L/kg wet-wt)

  Log Biotransformation Half-life (HL) = 2.2597 days (HL = 181.9 days)

  Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9115)

  Log BAF Arnot-Gobas method (upper trophic) = 1.776 (BAF = 59.77)

      log Kow used: 13.14 (estimated)

 

(ROPO2K)2O

O=P([O-])(CCCCCCCCCCCCCCCCCC)OP([O-])(=O)CCCCCCCCCCCCCCCCCC

Bioaccumulation Estimates (BCFBAF v3.01):

  Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

  Log Biotransformation Half-life (HL) = 2.8163 days (HL = 655.2 days)

  Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)

  Log BAF Arnot-Gobas method (upper trophic) = 0.429 (BAF = 2.687)

      log Kow used: 15.10 (estimated)

 

Validity criteria fulfilled:
not applicable
Conclusions:
The following bioaccumulation factors (BCF) have been predicted based on the percentage share of the individual constituents identified in Section 1.2 of the registered substance for Phosphoric acid, C16-18 alkyl esters, potassium salts (EC# 291-907-2; CAS# 90506-45-9) using the Estimation Programs Interface (EPI) suite™ developed by the US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC)BCFBAF v3.01:
Regression-based method: 375.5 L/kg wet-wt
Arnot-Gobas method : 107.1 L/kg wet-wt

Description of key information

The following bioaccumulation factors (BCF) have been predicted based on the percentage share of the individual constituents identified in Section 1.2  of the registered substance for Phosphoric acid, C16-18 alkyl esters, potassium salts (EC# 291-907-2; CAS# 90506-45-9) using the Estimation Programs Interface (EPI) suite™ developed by the US Environmental Protection Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC)BCFBAF v3.01:

Regression-based method: 375.5 L/kg wet-wt

Arnot-Gobas method : 107.1 L/kg wet-wt

Key value for chemical safety assessment

BCF (aquatic species):
375.5 L/kg ww

Additional information